Publications (15)
Electronic Conduction Through Monolayer Amorphous Carbon Nano-Junctions
Nicolas Gastellu, Michael Kilgour, Lena Simine
In molecular electronic conduction, exotic lattice morphologies often give rise to exotic behaviors. Among 2D systems, graphene is a notable example. Recently, a stable amorphous v…
Relating Chromophoric and Structural Disorder in Conjugated Polymers
Lena Simine, Peter J. Rossky
The optoelectronic properties of amorphous conjugated polymers are sensitive to conformational disorder and spectroscopy provides the means for structural characterization of the f…
Revealing full molecular orientation distributions in organic thin films by nonlinear polarimetry
Pierre-Luc Thériault, Emna Azek, Gabriel Juteau +7
The performance of organic optoelectronic devices is critically dependent on how molecules orient within organic thin films. Yet, standard characterization techniques only reveal t…
Can Seebeck coefficient identify quantum interference in molecular conduction?
Lena Simine, Wei Jia Chen, Dvira Segal
We look for manifestations of quantum interference effects in the Seebeck coefficient of a molecular junction, when the electronic conductance exhibits pronounced destructive inter…
Amplification of non-Markovian decay due to bound state absorption into continuum
Savannah Garmon, Tomio Petrosky, Lena Simine +1
It is known that quantum systems yield non-exponential (power law) decay on long time scales, associated with continuum threshold effects contributing to the survival probability f…
Biological Sequence Design with GFlowNets
Moksh Jain, Emmanuel Bengio, Alex-Hernandez Garcia +10
Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive…
Is the Future of Materials Amorphous? Challenges and Opportunities in Simulations of Amorphous Materials
Ata Madanchi, Emna Azek, Karim Zongo +3
Amorphous solids form an enormous and underutilized class of materials. In order to drive the discovery of new useful amorphous materials further we need to achieve a closer conver…
Solving the Wigner Equation for Chemically Relevant Scenarios: Dynamics in 2D
Yu Wang, Lena Simine
Signed Particle Monte Carlo (SPMC) approach has been used in the past to model steady-state and transient dynamics of the Wigner quasi-distribution for electrons in low dimensional…
Path-integral simulations with fermionic and bosonic reservoirs: Transport and dissipation in molecular electronic junctions
Lena Simine, Dvira Segal
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to…
Electron transport in nanoscale junctions with local anharmonic modes
Lena Simine, Dvira Segal
We study electron transport in nanojunctions in which an electron on a quantum dot or a molecule is interacting with an N-state local impurity, a harmonic ("Holstein") mode, or a t…
Diversifying Design of Nucleic Acid Aptamers Using Unsupervised Machine Learning
Siba Moussa, Michael Kilgour, Clara Jans +4
Inverse design of short single-stranded RNA and DNA sequences (aptamers) is the task of finding sequences that satisfy a set of desired criteria. Relevant criteria may be, for exam…
Disentangling morphology and conductance in amorphous graphene
Nicolas Gastellu, Ata Madanchi, Lena Simine
Amorphous graphene or amorphous monolayer carbon (AMC) is a family of carbon films that exhibit a surprising sensitivity of electronic conductance to morphology. We combine deep le…
Simulations of Disordered Matter in 3D with the Morphological Autoregressive Protocol (MAP) and Convolutional Neural Networks
Ata Madanchi, Michael Kilgour, Frederik Zysk +2
Disordered molecular systems such as amorphous catalysts, organic thin films, electrolyte solutions, and water are at the cutting edge of computational exploration today. Tradition…
Prediction of optical spectra of coarse-grained polymers as a sequence generation problem: the Recurrent Neural Networks solution
Lena Simine, Thomas C. Allen, Peter J. Rossky
Coarse-grained simulations of conjugated polymers have become a popular way of investigating the device physics of organic photovoltaics. While UV-Vis spectroscopy remains one of k…
Landau-Zener transitions mediated by an environment: population transfer and energy dissipation
Amro Dodin, Savannah Garmon, Lena Simine +1
We study Landau-Zener transitions between two states with the addition of a shared discretized continuum. The continuum allows for population decay from the initial state as well a…